ID: ALA4244021

Max Phase: Preclinical

Molecular Formula: C26H20F2N4O5S

Molecular Weight: 538.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2ccc3c(c2)N(Cc2ccncc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C26H20F2N4O5S/c1-36-26-21(31-38(34,35)24-5-3-19(27)12-20(24)28)10-18(13-30-26)17-2-4-23-22(11-17)32(25(33)15-37-23)14-16-6-8-29-9-7-16/h2-13,31H,14-15H2,1H3

Standard InChI Key:  AJJIMBIWPUTLAP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.53

Molecular Weight (Monoisotopic): 538.1122

AlogP: 4.16

#Rotatable Bonds: 7

Polar Surface Area: 110.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.59

CX Basic pKa: 5.01

CX LogP: 2.64

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.84

References

1. Dong FD, Liu DD, Deng CL, Qin XC, Chen K, Wang J, Song HR, Ding HW..  (2018)  Design, synthesis and biological evaluation of novel series of 2H-benzo[b][1,4]oxazin-3(4H)-one and 2H-benzo[b][1,4]oxazine scaffold derivatives as PI3Kα inhibitors.,  26  (14): [PMID:29937355] [10.1016/j.bmc.2018.06.022]

Source

Source(1):

• Scientific Literature